2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine

C35H30IrN2-2 — CID 164792174

IUPAC2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])c2ccccc2c2c[c-]c(-c3cc(C([2H])(C)C)ccn3)cc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H22N.C11H8N.Ir/c1-15(2)18-11-12-25-24(14-18)19-9-10-22-21-8-6-5-7-20(21)16(3)17(4)23(22)13-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-15H,1-4H3;1-6,8-9H;/q2*-1;/i3D3,4D3,15D;;
InChIKeyBQBLKYXGDDOJLW-ZPWRRBSZSA-N
MW677.90 g/mol
LogP9.14
Rot. Bonds5

About 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine

2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 164792174) has the molecular formula C35H30IrN2-2 and a molecular weight of 677.90 g/mol. Its IUPAC name is 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine
PubChem CID164792174
Molecular FormulaC35H30IrN2-2
Molecular Weight677.90 g/mol
Exact Mass678.25
IUPAC Name2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])[2H])c2ccccc2c2c[c-]c(-c3cc(C([2H])(C)C)ccn3)cc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H22N.C11H8N.Ir/c1-15(2)18-11-12-25-24(14-18)19-9-10-22-21-8-6-5-7-20(21)16(3)17(4)23(22)13-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-15H,1-4H3;1-6,8-9H;/q2*-1;/i3D3,4D3,15D;;
InChIKeyBQBLKYXGDDOJLW-ZPWRRBSZSA-N
XLogP9.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.90
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

iridium;2-(9-methyl-10-propan-2-yl-3H-phenanthren-3-id-2-yl)-4-propan-2-ylpyridine;2-phenylpyridine
CID 164792210
2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium
CID 162710417
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578701
[4-(1-deuterio-1-phenylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;4-(2-deuteriopropan-2-yl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium
CID 162708986
4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792157
iridium;2-phenyl-4-propan-2-ylpyridine;2-pyridin-2-ylphenol
CID 168799288
2-[9,10-bis(trideuteriomethyl)phenanthren-2-yl]-4-propan-2-ylpyridine
CID 164792192
4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575711
4-(2-deuteriopropan-2-yl)-2-[8-(4-fluorophenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577147
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[8-(4-propan-2-yl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-5-yl]germane
CID 164832379

Frequently Asked Questions

What is the IUPAC name of 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine (CID 164792174) is 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine is [2H]C([2H])([2H])c1c(C([2H])([2H])[2H])c2ccccc2c2c[c-]c(-c3cc(C([2H])(C)C)ccn3)cc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is BQBLKYXGDDOJLW-ZPWRRBSZSA-N. The full InChI is InChI=1S/C24H22N.C11H8N.Ir/c1-15(2)18-11-12-25-24(14-18)19-9-10-22-21-8-6-5-7-20(21)16(3)17(4)23(22)13-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-15H,1-4H3;1-6,8-9H;/q2*-1;/i3D3,4D3,15D;;.
What are the key properties of 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine?
2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 677.90 g/mol, XLogP of 9.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164792174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).